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Showing structure for FDB015759 (7-Oxo-8,15-isopimaradien-18-oic acid)
85152308 -OEChem-09042107553D 51 53 0 1 0 0 0 0 0999 V2000 -0.2476 3.1323 -0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 0.0180 0.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 1.4003 1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 -0.8719 -1.3203 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7700 0.0770 -0.7740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1955 -0.1552 0.7242 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9853 -2.3335 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 -0.3960 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -1.6542 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 1.5419 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -2.5181 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.8935 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 -0.8409 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 -1.4341 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 0.2792 0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3832 1.3903 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 1.9424 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.8661 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 0.4165 1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.5208 0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 0.8382 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0184 -0.2108 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -1.1697 2.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 -0.1523 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -2.6564 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 -3.0292 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 -1.8195 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -2.0249 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 1.7332 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 2.2151 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -2.2860 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 -3.5705 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -1.0603 -3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 0.1315 -3.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -1.5891 -3.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 -2.0326 -1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -2.1219 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 2.1155 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 1.9448 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.4912 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -1.6806 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 0.2295 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 1.5016 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -0.0411 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 1.2615 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 1.6384 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 0.0685 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 0.2511 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 0.4448 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -1.4669 3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 -1.6796 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 1 0 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 85152308 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 51 46 75 15 83 96 81 35 104 30 58 72 60 32 41 69 36 43 85 25 34 76 48 87 57 84 44 39 68 97 95 107 82 109 8 90 13 65 4 21 106 64 67 45 23 80 98 31 70 77 92 105 102 22 19 62 2 24 100 103 71 40 91 89 37 99 66 79 50 33 12 7 28 101 11 17 3 53 5 59 55 6 73 38 47 29 86 61 63 78 10 42 16 74 14 27 88 93 52 108 94 9 54 18 26 56 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.57 10 0.06 12 -0.12 14 0.14 15 0.14 16 0.14 17 0.49 2 -0.65 20 0.66 22 -0.29 23 -0.3 3 -0.57 4 0.14 48 0.15 49 0.5 50 0.15 51 0.15 6 0.06 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 2 3 20 anion 6 4 5 6 7 9 11 rings 6 4 5 8 10 12 17 rings 6 8 12 14 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0513523400000001 > <PUBCHEM_MMFF94_ENERGY> 65.8299 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.724 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18335976497884123513 10382601 240 18271815587803981730 10498660 4 13038903283944298851 10863032 1 18265601109365626578 10948715 1 17489581311872047214 11578080 2 17770522853407832320 12011746 2 18340478993752326229 12202030 40 16443624735316776851 12553582 1 18261118478132761117 12633257 1 17603301570386987377 13083527 12 18048598411433743995 13140716 1 18267305524567510645 13224815 77 18272097088951338151 13464514 151 15051193210785076570 13965767 371 17987254247916186737 14178342 30 18272098231486674007 14223421 5 18193551164812191404 14787075 74 17241900967644916144 14790565 3 18263648527440316716 14955137 171 18187935001621255676 15163728 17 16270540735637606736 15238133 3 17823148843441959109 15775835 57 18059847380972584995 16945 1 17603857927644613462 18981168 100 15697152903590376273 19784866 170 18409168783526780364 19862831 5 7997973487772948647 200 152 12829481520394203392 20626108 58 16298674991924277923 23419403 2 16266575561732208550 23557571 272 18115872901529579509 23559900 14 17897169026437118182 2748010 2 18124607387957495661 3797600 57 17552679080355577643 394222 165 16807607051337635772 427121 178 17988931084341505867 474 4 16487258763991763249 568465 68 17603857940228964754 81228 2 17972890150696735037 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 6.75 2.36 2.06 2.87 0.28 0.08 0.41 -3.7 -0.51 0.25 -0.12 -0.51 0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 970.164 > <PUBCHEM_SHAPE_VOLUME> 250.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015759 (7-Oxo-8,15-isopimaradien-18-oic acid)
